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sc::DerivCenters Class Reference DerivCenters keeps track the centers that derivatives are taken with respect to. More... #include <dercent.h> List of all members. Public Methods   DerivCenters ()   These are used by the Integral specializations to initializes the DerivCenters structure. void  clear ()   Clear the list of centers. void  add_center (int center, const Ref< GaussianBasisSet > &, int shell)   Add a center for which derivatives will be computed. void  add_omitted (int center, const Ref< GaussianBasisSet > &, int shell)   Add a center for which derivatives will not be computed. void  add_center (int center, int atom)   Add a center for which derivatives will be computed. void  add_omitted (int center, int atom)   Add a center for which derivatives will not be computed. int  n () const   The number of unique centers minus one. int  center (int i) const   The center number. int  atom (int i) const   The atom number. int  omitted_center () const   The center that is omitted from the integral buffer. int  has_omitted_center () const   Returns 1 if there is an omitted center. int  omitted_atom () const   The atom that is omitted from the integral buffer. Detailed Description DerivCenters keeps track the centers that derivatives are taken with respect to. The documentation for this class was generated from the following file: dercent.h